15,22-diazapentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{16,21}]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaen-18-amine

• ChemBase ID: 57440
• Molecular Formular: C20H13N3
• Molecular Mass: 295.33732
• Monoisotopic Mass: 295.11094743
• SMILES: c1ccc2c(c1)c1ccccc1c1c2nc2c(n1)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)nc1c(n2)c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H13N3/c21-12-9-10-17-18(11-12)23-20-16-8-4-2-6-14(16)13-5-1-3-7-15(13)19(20)22-17/h1-11H,21H2
• InChIKey: ZOOUFTURZKDEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15,22-diazapentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{16,21}]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaen-18-amine
• IUPAC Traditional name: 15,22-diazapentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{16,21}]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaen-18-amine
• Synonyms: Dibenzo[a,c]phenazin-11-amine

Database IDs

• MDL Number: MFCD02269539
• PubChem SID: 162062203
• PubChem CID: 19422386

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.209133
• LogD (pH = 7.4): 4.210269
• Log P: 4.2102833
• Molar Refractivity: 90.7574 cm^3
• Polarizability: 40.200737 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false